N-[(7R,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(3,4-dimethoxyphenyl)acetamide

• ChemBase编号: 686056
• 分子式: C18H23N3O5
• 平均质量: 361.39232
• 单一同位素质量: 361.16377085
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](C2)NC(=O)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CC(=O)N[C@@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C18H23N3O5/c1-20-10-17(23)21-9-12(8-13(21)18(20)24)19-16(22)7-11-4-5-14(25-2)15(6-11)26-3/h4-6,12-13H,7-10H2,1-3H3,(H,19,22)/t12-,13+/m1/s1
• InChIKey: ZUJUSQOJHYXZJP-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7R,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-(3,4-dimethoxyphenyl)acetamide
• IUPAC传统名: N-[(7R,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-2-(3,4-dimethoxyphenyl)acetamide
• 别名: 2-(3,4-dimethoxyphenyl)-N-[(7R,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]acetamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.0621961
• LogD (pH = 7.4): -1.0621961
• Log P: -1.0621961
• 摩尔折射率: 92.7542 cm^3
• 极化性: 36.03276 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.075097
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: -1.67
• LOG S: -1.72
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5